4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxobutanamide

C22H34N4O3 — CID 22512869

IUPAC4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxobutanamide
SMILESCc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CCN(C)CC1)CC(C)O2
InChIInChI=1S/C22H34N4O3/c1-17-5-6-20-19(15-17)26(16-18(2)29-20)22(28)8-7-21(27)23-9-4-10-25-13-11-24(3)12-14-25/h5-6,15,18H,4,7-14,16H2,1-3H3,(H,23,27)
InChIKeyCFWZYOAUKCCULO-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.64
Rot. Bonds7

About 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxobutanamide

4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxobutanamide (PubChem CID 22512869) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxobutanamide
PubChem CID22512869
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxobutanamide
SMILESCc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CCN(C)CC1)CC(C)O2
InChIInChI=1S/C22H34N4O3/c1-17-5-6-20-19(15-17)26(16-18(2)29-20)22(28)8-7-21(27)23-9-4-10-25-13-11-24(3)12-14-25/h5-6,15,18H,4,7-14,16H2,1-3H3,(H,23,27)
InChIKeyCFWZYOAUKCCULO-UHFFFAOYSA-N
XLogP1.64
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxobutanamide?
The IUPAC name of 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxobutanamide (CID 22512869) is 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxobutanamide is Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CCN(C)CC1)CC(C)O2.
What is the InChIKey of 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxobutanamide?
The InChIKey is CFWZYOAUKCCULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-17-5-6-20-19(15-17)26(16-18(2)29-20)22(28)8-7-21(27)23-9-4-10-25-13-11-24(3)12-14-25/h5-6,15,18H,4,7-14,16H2,1-3H3,(H,23,27).
What are the key properties of 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxobutanamide?
4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxobutanamide has a molecular weight of 402.54 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxobutanamide is sourced from PubChem (CID 22512869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).